1-(1H-Pyrrolo(2,3-b)pyridin-3-yl)ethan-1-one

C₉H₈N₂OCAS 83393-46-8160.18 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₉H₈N₂O
Molar mass: 160.18 g/mol
Exact mass: 160.0637 Da
logP: 1.77Crippen estimate
Polar surface area: 45.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.5% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

83393-46-8

SMILES

CC(=O)C1=CNC2=C1C=CC=N2

InChIKey

OGMZQWPOZWMDQS-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O/c1-6(12)8-5-11-9-7(8)3-2-4-10-9/h2-5H,1H3,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Ethanone, 1-(1H-pyrrolo[2,3-B]pyridin-3-yl)- (9ci)

Work with 1-(1H-Pyrrolo(2,3-b)pyridin-3-yl)ethan-1-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-363 % similar Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate808137-94-263 % similar 3-Acetylindole703-80-057 % similar 3-Methyl-1H-pyrrolo[2,3-b]pyridine5654-93-351 % similar 3-Acetyl-2-chloropyridine55676-21-649 % similar 1-(2-Aminopyridin-3-yl)ethan-1-one65326-33-249 % similar 7-Azaindole-3-carboxaldehyde4649-09-648 % similar 3-Iodo-7-azaindole23616-57-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(1H-Imidazol-1-yl)phenol10041-02-8 4-(Oxazol-5-yl)aniline1008-95-3 5-Methyl-3-phenyl-1,2,4-oxadiazole1198-98-7 1-Methyl-2-formylbenzimidazole3012-80-4 N-(4-Cyanophenyl)acetamide35704-19-9 1-Methyl-1H-indazole-3-carboxaldehyde4002-83-9 2-Amino-4-hydroxyquinoline42712-64-1 5-Amino-3-phenylisoxazole4369-55-5

Elsewhere

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